🐛 FIX: Review feedback (#23)

closes marvel-nccr/quantum-mobile#174

- Upgrade aiidalab to v21.4.1
- Rename the desktop icon: AiiDA Lab -> AiiDAlab
- Replace the appmode rotating gears SVG
- Fix the appearance of the OPTIMADE client (install `ipywidgets-extended`)

defaults/main.yml

@@ -18,7 +18,7 @@ aiidalab_apps:
   version: v21.02.0
   requirements_aiida:
   # https://github.com/aiidalab/aiidalab-home/issues/51
-  - aiidalab==20.11.0b1
+  - aiidalab~=21.4.1
   - ipython
   - ipywidgets
   - jinja2
@@ -50,6 +50,7 @@ aiidalab_apps:
   # but it includes the same structure viewer as quantum-espresso
   - bqplot
   - ipympl # jupyter-matplotlib
+  - ipywidgets-extended  # a requirement of optimade-client
   - nglview
   - pythreejs  # jupyter-threejs
   - fileupload

molecule/default/prepare.yml

@@ -35,6 +35,7 @@
         folder: "/usr/bin"
         executable: "pw.x"
         plugin: quantumespresso.pw
+        version: v6.0
       aiida_pseudopotentials:
       - name: SSSP_1.1_efficiency
         file: SSSP_efficiency_pseudos.aiida
@@ -43,3 +44,10 @@
         description: >-
           Standard Solid State Pseudopotentials (efficiency)
           for the PBE functional
+      - name: SSSP_1.1_precision
+        file: SSSP_precision_pseudos.aiida
+        url: https://archive.materialscloud.org/record/file?record_id=22&file_id=a5278c7d-356e-40a7-8ca0-a7eaf0b63a9d&filename=SSSP_precision_pseudos.aiida
+        home_page: https://materialscloud.org/sssp/
+        description: >-
+          Standard Solid State Pseudopotentials (precision)
+          for the PBE functional

molecule/default/requirements.yml

@@ -3,4 +3,4 @@
 - src: geerlingguy.nodejs
   version: 5.1.1
 - src: marvel-nccr.aiida
-  version: v4.0.0
+  version: v4.1.0

tasks/main.yml

@@ -20,6 +20,14 @@
   shell: "{{ aiidalab_jupyter_venv }}/bin/jupyter nbextension enable --sys-prefix --py appmode"
   changed_when: false
 
+# note this originates from "{{ aiidalab_jupyter_venv }}/lib/python{{ aiida_python_version | default('3.7') }}/site-packages/appmode/static/gears.svg"
+# but replacing it there, after pip install, was too late
+# the other approach would be to clone the appmode repo, replace the file, then install
+- name: "Replace appmode gears.svg"
+  copy:
+    src: aiidalab_gears.svg
+    dest: "{{ aiidalab_jupyter_venv }}/share/jupyter/nbextensions/appmode/gears.svg"
+
 - name: Enable app mode serverextension
   shell: "{{ aiidalab_jupyter_venv }}/bin/jupyter serverextension enable --sys-prefix --py appmode"
   changed_when: false

templates/aiidalab.desktop

@@ -1,7 +1,7 @@
 [Desktop Entry]
 Encoding=UTF-8
-Name=AiiDA Lab
-Comment=Launch AiiDA Lab environment
+Name=AiiDAlab
+Comment=Launch AiiDAlab environment
 Exec=/usr/local/bin/aiida-aiidalab
 Icon=aiidalab_gears_square_256.png
 Type=Application